4-(Chlorosulfonyl)phenyl pivalate - ≥95% , CAS No.150374-99-5

CAS: 150374-99-5 Cat. No.: C191066 Molecular Weight: 276.74

GRADE & PURITY ≥95%

Synonyms

4-(Chlorosufonyl)phenylplvalate | (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate | DTXSID00451851 | Propanoic acid,2,2-dimethyl-,4-(chlorosulfonyl)phenyl ester | 4-(Chlorosulfonyl)phenylpivalate | BSRSTUAZWZWGRT-UHFFFAOYSA-N | Propanoic acid, 2,2-dimethy

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-(Chlorosufonyl)phenylplvalate | (4-chlorosulfonylphenyl) 2, 2-dimethylpropanoate | DTXSID00451851 | Propanoic acid, 2, 2-dimethyl-, 4-(chlorosulfonyl)phenyl ester | 4-(Chlorosulfonyl)phenylpivalate | BSRSTUAZWZWGRT-UHFFFAOYSA-N | Propanoic acid, 2, 2-dimethy

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)Cl
• IUPAC Name: (4-chlorosulfonylphenyl) 2,2-dimethylpropanoate
• InChIKey: BSRSTUAZWZWGRT-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClO4S/c1-11(2,3)10(13)16-8-4-6-9(7-5-8)17(12,14)15/h4-7H,1-3H3
• Isomeric SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)Cl
• Molecular Weight: 276.74
• Reaxy-Rn: 7643607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7643607&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Benzenesulfonyl chlorides Phenoxy compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Benzenesulfonyl chloride - Benzenesulfonyl group - Phenoxy compound - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 276.740 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 276.022 Da
• Monoisotopic Mass: 276.022 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1